Geometric, electronic and magnetic properties of Aun, Aun-1Pt and Aun-2Pt2 (n=2-9) clusters: A first-principles study

We use inverse design of materials by multi-objective differential evolution ((IMODE)-O-2) method to globally search the most stable configurations of Au-n, Aun-1Pt, Aun-2Pt2 (n = 2-9) clusters. Combining with first-principles calculations, based on the density functional theory (DFT), we find that all of the ground state structures of clusters prefer to keep low spin multiplicity and form planar structures. Pt atom tends to occupy the most highly coordinated position. Especially Au6Pt and Au4Pt2 clusters exhibit highly relative stability and have a closed electronic shell based on the spherial jellium model, so we conclude that Au6Pt and Au4Pt2 should be magic number clusters. Mulliken occupation analysis of Pt and Au atoms indicate that a competition exits between electronegativity of atoms and valence electron configuration of atoms in small AunPtm clusters. (C) 2016 Elsevier B.V. All rights reserved.